3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one

C33H27NO3 — CID 3101988

IUPAC3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one
SMILESCc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)ccc1O
InChIInChI=1S/C33H27NO3/c1-21-18-25(14-16-30(21)35)33(26-15-17-31(36)22(2)19-26)28-12-5-6-13-29(28)34(32(33)37)20-24-10-7-9-23-8-3-4-11-27(23)24/h3-19,35-36H,20H2,1-2H3
InChIKeyPTPUTUJNNSWOCA-UHFFFAOYSA-N
MW485.58 g/mol
LogP6.75
Rot. Bonds4

About 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one

3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one (PubChem CID 3101988) has the molecular formula C33H27NO3 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one
PubChem CID3101988
Molecular FormulaC33H27NO3
Molecular Weight485.58 g/mol
Exact Mass485.20
IUPAC Name3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one
SMILESCc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)ccc1O
InChIInChI=1S/C33H27NO3/c1-21-18-25(14-16-30(21)35)33(26-15-17-31(36)22(2)19-26)28-12-5-6-13-29(28)34(32(33)37)20-24-10-7-9-23-8-3-4-11-27(23)24/h3-19,35-36H,20H2,1-2H3
InChIKeyPTPUTUJNNSWOCA-UHFFFAOYSA-N
XLogP6.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one?
The IUPAC name of 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one (CID 3101988) is 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one.
What is the SMILES notation for 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one?
The canonical SMILES for 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one is Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)ccc1O.
What is the InChIKey of 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one?
The InChIKey is PTPUTUJNNSWOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO3/c1-21-18-25(14-16-30(21)35)33(26-15-17-31(36)22(2)19-26)28-12-5-6-13-29(28)34(32(33)37)20-24-10-7-9-23-8-3-4-11-27(23)24/h3-19,35-36H,20H2,1-2H3.
What are the key properties of 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one?
3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one has a molecular weight of 485.58 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-hydroxy-3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-2-one is sourced from PubChem (CID 3101988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).